Molecule

ID:87264

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BO₃
Molecular Mass
232.08328
Exact Mass
232.1270748
Charge
0
InChI
InChI=1S/C13H17BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-9H,1-4H3
InChIKey
IFYMOLFMYIDYEN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2cc(ccc2)C=O)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.5759
LogD (pH = 7.4)
3.5759
Log P
3.5759
Molar Refractivity
62.2971
Polarizability
25.89114
Polar Surface Area
35.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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